GENERAL INFO

Title: 000278026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -859.900217582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3147 2.9518 0.8272 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3762 -110.3467 -117.0551 18.2572 4.0272 1.6526

JOB |

Energies

Energy Value Units
SCF Done: -859.900194931 Eh
Zero-point correction 0.265402 Eh
Thermal correction to Energy 0.283037 Eh
Thermal correction to Enthalpy 0.283981 Eh
Thermal correction to Gibbs Free Energy 0.218336 Eh
Sum of electronic and zero-point Energies -859.634792 Eh
Sum of electronic and thermal Energies -859.617158 Eh
Sum of electronic and thermal Enthalpies -859.616214 Eh
Sum of electronic and thermal Free Energies -859.681859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2827 -3.0787 0.0549 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7743 -110.7907 -117.4500 -18.0904 0.0595 0.0729

Report data Creative Commons License
This HTML file Creative Commons License